@SET LT_STORAGE_LOCATION /jobfs/22005260.gadi-pbs #Generated by Multiwfn &GLOBAL PROJECT si-b-01 PRINT_LEVEL MEDIUM RUN_TYPE CELL_OPT &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &CELL A 1.0898471150775004E+01 0.0000000000000000E+00 0.0000000000000000E+00 B -3.8117101912428706E-05 1.0898446217845642E+01 0.0000000000000000E+00 C -2.6237579067773532E-05 -2.5162429350255187E-06 1.0898419347356937E+01 PERIODIC XYZ MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD Si 6.8116615964631122E-01 6.8115308490881210E-01 6.8116046210341841E-01 Si 2.0434399864401636E+00 2.0434589792305093E+00 4.7680475446592450E+00 Si 4.7680579981359994E+00 2.0434493492501256E+00 2.0434628400114381E+00 Si 2.0434362781842412E+00 4.7680615040767114E+00 2.0434491198287286E+00 Si 6.8113612626724318E-01 3.4057574291497028E+00 3.4057468541570985E+00 Si 3.4057478414902898E+00 6.8115833578848073E-01 3.4057412649717720E+00 Si 3.4057559011219856E+00 3.4057660949094397E+00 6.8116125209207490E-01 Si 4.7680617252982351E+00 4.7680601500999424E+00 4.7680640179654681E+00 Si 6.1303818716569447E+00 6.8114823614229503E-01 6.8115315973113177E-01 Si 7.4926961785673729E+00 2.0434372336172593E+00 4.7680510787772592E+00 Si 1.0217311138085909E+01 2.0434591404608256E+00 2.0434478958568829E+00 Si 7.4926726599443061E+00 4.7680658482686562E+00 2.0434428776346234E+00 Si 6.1303849956384333E+00 3.4057696810093065E+00 3.4057618327649335E+00 Si 8.8550119386589063E+00 6.8114893062615078E-01 3.4057383065966915E+00 Si 8.8549871594738132E+00 3.4057485570648374E+00 6.8115931683762299E-01 Si 1.0217292380668434E+01 4.7680639934846658E+00 4.7680586782122338E+00 Si 6.8112117478545964E-01 6.1303770541795801E+00 6.8113531082497225E-01 Si 2.0434303885048637E+00 7.4926854859880638E+00 4.7680608784240439E+00 Si 4.7680437280736339E+00 7.4926869597557761E+00 2.0434488095328889E+00 Si 2.0434154869104626E+00 1.0217295705750578E+01 2.0434506397728533E+00 Si 6.8112147797801970E-01 8.8549941329943014E+00 3.4057671332366501E+00 Si 3.4057479188355568E+00 6.1303561084180709E+00 3.4057627490116169E+00 Si 3.4057394835099499E+00 8.8549834498801108E+00 6.8115297818282616E-01 Si 4.7680278974578183E+00 1.0217304200981735E+01 4.7680482712702048E+00 Si 6.1303688512039827E+00 6.1303922055367810E+00 6.8115808615418028E-01 Si 7.4926680778065240E+00 7.4926643347568342E+00 4.7680614314965206E+00 Si 1.0217291033212556E+01 7.4927010447390483E+00 2.0434420711416803E+00 Si 7.4926445926676806E+00 1.0217286738391504E+01 2.0434524043172622E+00 Si 6.1303381942024266E+00 8.8549800437072044E+00 3.4057667462510706E+00 Si 8.8549746434809187E+00 6.1303706823172606E+00 3.4057489404391301E+00 Si 8.8549766123195752E+00 8.8549930670699002E+00 6.8116322096029647E-01 Si 1.0217276875184004E+01 1.0217294928558037E+01 4.7680744015269632E+00 Si 6.8114238218669032E-01 6.8115789081215883E-01 6.1303501248220460E+00 Si 2.0434374361892060E+00 2.0434501571567996E+00 1.0217282073726491E+01 Si 4.7680590778930867E+00 2.0434498723968000E+00 7.4926696358064273E+00 Si 2.0434243487502188E+00 4.7680588334721348E+00 7.4926730753982245E+00 Si 6.8112397514422351E-01 3.4057748074224925E+00 8.8549662478381208E+00 Si 3.4057368565038484E+00 6.8114695511364776E-01 8.8549724344327601E+00 Si 3.4057509192328825E+00 3.4057579387522132E+00 6.1303668241876794E+00 Si 4.7680429453381690E+00 4.7680623544163740E+00 1.0217286515290901E+01 Si 6.1303708642943278E+00 6.8114613489406772E-01 6.1303592516998604E+00 Si 7.4926642906156919E+00 2.0434572933327391E+00 1.0217274829072428E+01 Si 1.0217299500888059E+01 2.0434600890433430E+00 7.4926536337174863E+00 Si 7.4926801993504348E+00 4.7680701360091531E+00 7.4926591396873263E+00 Si 6.1303419197828752E+00 3.4057744959507583E+00 8.8549742908487161E+00 Si 8.8549834737922328E+00 6.8114188331750192E-01 8.8549531289835119E+00 Si 8.8549905183369297E+00 3.4057657928030212E+00 6.1303432103133879E+00 Si 1.0217272540353342E+01 4.7680744665488604E+00 1.0217253661101724E+01 Si 6.8111535844269266E-01 6.1303783718461817E+00 6.1303691764134989E+00 Si 2.0434110333002975E+00 7.4926743741316209E+00 1.0217253691221332E+01 Si 4.7680414426024971E+00 7.4927009238995117E+00 7.4926664050984053E+00 Si 2.0433952711256969E+00 1.0217288231200023E+01 7.4926502694631942E+00 Si 6.8109161975860977E-01 8.8549876252676221E+00 8.8549678824579239E+00 Si 3.4057182144814750E+00 6.1303788711090803E+00 8.8549559967945761E+00 Si 3.4057111769740493E+00 8.8549970266189462E+00 6.1303601763446212E+00 Si 4.7680092017476543E+00 1.0217294470451273E+01 1.0217271461094844E+01 Si 6.1303615764426294E+00 6.1303707694685858E+00 6.1303698170706493E+00 Si 7.4926602498561943E+00 7.4926684534683403E+00 1.0217262883931616E+01 Si 1.0217270674777277E+01 7.4926944017097092E+00 7.4926568530175652E+00 Si 7.4926481284296207E+00 1.0217285091172663E+01 7.4926683071023286E+00 Si 6.1303468008530935E+00 8.8549965684129237E+00 8.8549902063641337E+00 Si 8.8549783213036903E+00 6.1303832981896598E+00 8.8549656562144552E+00 Si 8.8549623169715090E+00 8.8549809490650286E+00 6.1303700020009710E+00 Si 1.0217248148813935E+01 1.0217297259774741E+01 1.0217261679105803E+01 UNIT angstrom SCALED F &END COORD &KIND Si ELEMENT Si BASIS_SET pob-DZVP #BASIS_SET AUX_FIT pFIT3 POTENTIAL ALL &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_pob #BASIS_SET_FILE_NAME BASIS_ADMM POTENTIAL_FILE_NAME POTENTIAL #WFN_RESTART_FILE_NAME si-b-01-RESTART.wfn CHARGE 0 #Net charge MULTIPLICITY 1 #Spin multiplicity &QS EPS_DEFAULT 1E-14 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value METHOD GAPW &END QS &POISSON PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics PSOLVER PERIODIC #The way to solve Poisson equation &END POISSON #&AUXILIARY_DENSITY_MATRIX_METHOD # METHOD BASIS_PROJECTION # ADMM_PURIFICATION_METHOD NONE #&END AUXILIARY_DENSITY_MATRIX_METHOD &XC &XC_FUNCTIONAL &XWPBE SCALE_X -0.25 SCALE_X0 1.0 OMEGA 0.11 &END XWPBE &PBE SCALE_X 0.0 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &HF FRACTION 0.25 &SCREENING EPS_SCHWARZ 1E-10 #Important to improve scaling. The larger the value, the lower the cost and lower the accuracy SCREEN_ON_INITIAL_P T #Screening on product between maximum of density matrix elements and ERI EPS_SCHWARZ_FORCES 1E-6 &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE SHORTRANGE OMEGA 0.11 &END INTERACTION_POTENTIAL &MEMORY MAX_MEMORY 10 #Memory(MB) per MPI process for calculating HF exchange EPS_STORAGE_SCALING 0.1 MAX_DISK_SPACE 8000 STORAGE_LOCATION $LT_STORAGE_LOCATION &END MEMORY &END HF &END XC &MGRID CUTOFF 450 REL_CUTOFF 60 &END MGRID &SCF MAX_SCF 128 EPS_SCF 1.0E-07 #Convergence threshold of density matrix during SCF # SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess &DIAGONALIZATION ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems &END DIAGONALIZATION &MIXING #How to mix old and new density matrices METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative ALPHA 0.2 #Default. Mixing 40% of new density matrix with the old one NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme &END MIXING &PRINT &RESTART #Use "&RESTART OFF" can prevent generating wfn file BACKUP_COPIES 0 #Maximum number of backup copies of wfn file &END RESTART &END PRINT &END SCF &PRINT &MO_CUBES WRITE_CUBE F NHOMO 1 NLUMO 1 &END MO_CUBES &END PRINT &END DFT STRESS_TENSOR ANALYTICAL &END FORCE_EVAL &MOTION &CELL_OPT MAX_ITER 250 #Maximum number of geometry optimization EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar) CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length KEEP_ANGLES F #If T, then cell angles will be kepted KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD #The following thresholds of optimization convergence are the default ones MAX_DR 3E-3 #Maximum geometry change RMS_DR 1.5E-3 #RMS geometry change MAX_FORCE 4.5E-4 #Maximum force RMS_FORCE 3E-4 #RMS force PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE) OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS &BFGS TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom # RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line # RESTART_FILE_NAME to_be_specified &END BFGS &END CELL_OPT &PRINT &RESTART BACKUP_COPIES 0 #Maximum number of backing up restart file &END RESTART &RESTART_HISTORY &EACH CELL_OPT 0 #How often a history .restart file is generated, 0 means never &END EACH &END RESTART_HISTORY &END PRINT &END MOTION